N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine

C28H35N9O — CID 168803192

IUPACN,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine
SMILESCc1nc2nc(C)c(OC3CCN(c4ccc(-c5ccc(CN6CC(N(C)C)C6)nn5)cc4)C3)c(C)n2n1
InChIInChI=1S/C28H35N9O/c1-18-27(19(2)37-28(29-18)30-20(3)33-37)38-25-12-13-36(17-25)23-9-6-21(7-10-23)26-11-8-22(31-32-26)14-35-15-24(16-35)34(4)5/h6-11,24-25H,12-17H2,1-5H3
InChIKeyGXBLYRMHYVJABB-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.91
Rot. Bonds7

About N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine

N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine (PubChem CID 168803192) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine
PubChem CID168803192
Molecular FormulaC28H35N9O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC NameN,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine
SMILESCc1nc2nc(C)c(OC3CCN(c4ccc(-c5ccc(CN6CC(N(C)C)C6)nn5)cc4)C3)c(C)n2n1
InChIInChI=1S/C28H35N9O/c1-18-27(19(2)37-28(29-18)30-20(3)33-37)38-25-12-13-36(17-25)23-9-6-21(7-10-23)26-11-8-22(31-32-26)14-35-15-24(16-35)34(4)5/h6-11,24-25H,12-17H2,1-5H3
InChIKeyGXBLYRMHYVJABB-UHFFFAOYSA-N
XLogP2.91
TPSA87.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine (CID 168803192) is N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine is Cc1nc2nc(C)c(OC3CCN(c4ccc(-c5ccc(CN6CC(N(C)C)C6)nn5)cc4)C3)c(C)n2n1.
What is the InChIKey of N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine?
The InChIKey is GXBLYRMHYVJABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-18-27(19(2)37-28(29-18)30-20(3)33-37)38-25-12-13-36(17-25)23-9-6-21(7-10-23)26-11-8-22(31-32-26)14-35-15-24(16-35)34(4)5/h6-11,24-25H,12-17H2,1-5H3.
What are the key properties of N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine?
N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine has a molecular weight of 513.65 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[6-[4-[3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]azetidin-3-amine is sourced from PubChem (CID 168803192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).